About 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide
5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 67531453) has the molecular formula C26H23F3N6O4
and a molecular weight of 540.50 g/mol. Its IUPAC name is 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
Molecular Properties
| Compound Name | 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide |
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| PubChem CID | 67531453 |
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| Molecular Formula | C26H23F3N6O4 |
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| Molecular Weight | 540.50 g/mol |
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| Exact Mass | 540.17 |
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| IUPAC Name | 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide |
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| SMILES | NC(=O)Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)ncn1 |
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| InChI | InChI=1S/C26H23F3N6O4/c27-26(28,29)20-12-17(1-3-22(20)34-7-9-38-10-8-34)33-25(37)35-6-5-16-11-19(2-4-21(16)35)39-24-14-18(13-23(30)36)31-15-32-24/h1-6,11-12,14-15H,7-10,13H2,(H2,30,36)(H,33,37) |
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| InChIKey | OOTIREVZMJUJNI-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 124.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.50 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 67531453) is 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide is NC(=O)Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is OOTIREVZMJUJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O4/c27-26(28,29)20-12-17(1-3-22(20)34-7-9-38-10-8-34)33-25(37)35-6-5-16-11-19(2-4-21(16)35)39-24-14-18(13-23(30)36)31-15-32-24/h1-6,11-12,14-15H,7-10,13H2,(H2,30,36)(H,33,37).
What are the key properties of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 540.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 67531453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).